[(2S)-1-[2-[[1-[4-methoxy-3-(trifluoromethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol

C22H22F3N7O2 — CID 137363522

IUPAC[(2S)-1-[2-[[1-[4-methoxy-3-(trifluoromethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1ccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)cc1C(F)(F)F
InChIInChI=1S/C22H22F3N7O2/c1-34-18-7-6-14(10-16(18)22(23,24)25)30-11-19(26-13-30)27-21-28-20(17-5-3-9-32(17)29-21)31-8-2-4-15(31)12-33/h3,5-7,9-11,13,15,33H,2,4,8,12H2,1H3,(H,27,29)/t15-/m0/s1
InChIKeyLPJUHGWHPIMRHV-HNNXBMFYSA-N
MW473.46 g/mol
LogP3.65
Rot. Bonds6

About [(2S)-1-[2-[[1-[4-methoxy-3-(trifluoromethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[2-[[1-[4-methoxy-3-(trifluoromethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363522) has the molecular formula C22H22F3N7O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is [(2S)-1-[2-[[1-[4-methoxy-3-(trifluoromethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-[[1-[4-methoxy-3-(trifluoromethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID137363522
Molecular FormulaC22H22F3N7O2
Molecular Weight473.46 g/mol
Exact Mass473.18
IUPAC Name[(2S)-1-[2-[[1-[4-methoxy-3-(trifluoromethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1ccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)cc1C(F)(F)F
InChIInChI=1S/C22H22F3N7O2/c1-34-18-7-6-14(10-16(18)22(23,24)25)30-11-19(26-13-30)27-21-28-20(17-5-3-9-32(17)29-21)31-8-2-4-15(31)12-33/h3,5-7,9-11,13,15,33H,2,4,8,12H2,1H3,(H,27,29)/t15-/m0/s1
InChIKeyLPJUHGWHPIMRHV-HNNXBMFYSA-N
XLogP3.65
TPSA92.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[2-[[1-[4-methoxy-3-(trifluoromethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[[1-[4-methoxy-3-(trifluoromethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-[[1-[4-methoxy-3-(trifluoromethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (CID 137363522) is [(2S)-1-[2-[[1-[4-methoxy-3-(trifluoromethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-[[1-[4-methoxy-3-(trifluoromethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-[[1-[4-methoxy-3-(trifluoromethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is COc1ccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)cc1C(F)(F)F.
What is the InChIKey of [(2S)-1-[2-[[1-[4-methoxy-3-(trifluoromethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is LPJUHGWHPIMRHV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22F3N7O2/c1-34-18-7-6-14(10-16(18)22(23,24)25)30-11-19(26-13-30)27-21-28-20(17-5-3-9-32(17)29-21)31-8-2-4-15(31)12-33/h3,5-7,9-11,13,15,33H,2,4,8,12H2,1H3,(H,27,29)/t15-/m0/s1.
What are the key properties of [(2S)-1-[2-[[1-[4-methoxy-3-(trifluoromethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-[[1-[4-methoxy-3-(trifluoromethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 473.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[[1-[4-methoxy-3-(trifluoromethyl)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).